CID 44637

Quinine, isopropylchloride

Structural Information

Molecular Formula
C23H31N2O2
SMILES
CC(C)[N+]12CCC(C[C@@H]1[C@H](C3=C4C=C(C=CC4=NC=C3)OC)O)C(C2)C=C
InChI
InChI=1S/C23H31N2O2/c1-5-16-14-25(15(2)3)11-9-17(16)12-22(25)23(26)19-8-10-24-21-7-6-18(27-4)13-20(19)21/h5-8,10,13,15-17,22-23,26H,1,9,11-12,14H2,2-4H3/q+1/t16?,17?,22-,23+,25?/m1/s1
InChIKey
ALGSEKGAECPXPF-QFNCVVKUSA-N
Compound name
(S)-[(2R)-5-ethenyl-1-propan-2-yl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

367.23856 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.24584 189.7
[M+Na]+ 390.22778 191.7
[M-H]- 366.23128 185.6
[M+NH4]+ 385.27238 205.2
[M+K]+ 406.20172 180.9
[M+H-H2O]+ 350.23582 182.3
[M+HCOO]- 412.23676 191.4
[M+CH3COO]- 426.25241 216.6
[M+Na-2H]- 388.21323 197.0
[M]+ 367.23801 188.9
[M]- 367.23911 188.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.